Superatomic nature of alkaline earth metal–water complexes: the cases of Be(H2O) 0,+4 and Mg(H2O) 0,+6

Literature Information

Publication Date 2019-07-02
DOI 10.1039/C9CP01897B
Impact Factor 3.676
Authors

Isuru R. Ariyarathna, Evangelos Miliordos


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Abstract

Beryllium– and magnesium–water complexes are shown to accommodate peripheral electrons around their Be2+(H2O)4 and Mg2+(H2O)6 cores in hydrogenic type orbitals. The lowest energy state of these tetra- and hexa-coordinated complexes possess one (cationic species) and two electrons (neutral species) in a pseudo spherical s-orbital, and populate p-, d-, f-, and g-type orbitals in their low-lying excited electronic states. High level quantum chemical calculations are performed to study the electronic structure of these complexes belonging to the category of solvated electrons precursors (SEPs). The observed Aufbau principle is in harmony with the previously introduced series for metal–ammonia complexes. In the current study we are able to expand the previously proposed shell model of SEPs beyond the 2d level. The observed shell model for Mg(H2O)6+ is found to be 1s, 1p, 1d, 2s, 2p, 1f, 2d, 3s, and 1g. The stability of the Be(H2O)0/+m and Mg(H2O)0/+n systems with m = 1–4 and n = 1–6 is also examined and the higher stability of metal–ammonia SEPs over metal–water SEPs is explained in terms of the metal–ligand binding energies, hydrogen bonding, and the activation energy barrier leading to H2 release.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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